4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate

C14H15FO4S — CID 174668062

IUPAC4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate
SMILESO=S(=O)(OCCCCF)c1ccc2ccc(O)cc2c1
InChIInChI=1S/C14H15FO4S/c15-7-1-2-8-19-20(17,18)14-6-4-11-3-5-13(16)9-12(11)10-14/h3-6,9-10,16H,1-2,7-8H2
InChIKeyLIQJNRVOFHEDOF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.00
Rot. Bonds6

About 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate

4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate (PubChem CID 174668062) has the molecular formula C14H15FO4S and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Name4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate
PubChem CID174668062
Molecular FormulaC14H15FO4S
Molecular Weight298.34 g/mol
Exact Mass298.07
IUPAC Name4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate
SMILESO=S(=O)(OCCCCF)c1ccc2ccc(O)cc2c1
InChIInChI=1S/C14H15FO4S/c15-7-1-2-8-19-20(17,18)14-6-4-11-3-5-13(16)9-12(11)10-14/h3-6,9-10,16H,1-2,7-8H2
InChIKeyLIQJNRVOFHEDOF-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647
(7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium
CID 174809475
2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate
CID 11667659
6-hydroxynaphthalene-2-sulfonic acid;nickel
CID 175470147
potassium 6-hydroxynaphthalene-2-sulfonate
CID 23677963
disodium;hydride;6-hydroxynaphthalene-2-sulfonic acid
CID 173012755
CID 88758961
CID 88758961
ethyl naphthalene-2-sulfonate;iron
CID 87451141
hexyl 4-bromobenzenesulfonate
CID 121007166
7-(5-hydroxypentoxy)naphthalen-2-ol
CID 62229734
(7-hydroxynaphthalen-2-yl)methanesulfonic acid
CID 175033542
dibutyl benzene-1,3-disulfonate
CID 139702267

Frequently Asked Questions

What is the IUPAC name of 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate?
The IUPAC name of 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate (CID 174668062) is 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate is O=S(=O)(OCCCCF)c1ccc2ccc(O)cc2c1.
What is the InChIKey of 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate?
The InChIKey is LIQJNRVOFHEDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4S/c15-7-1-2-8-19-20(17,18)14-6-4-11-3-5-13(16)9-12(11)10-14/h3-6,9-10,16H,1-2,7-8H2.
What are the key properties of 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate?
4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate has a molecular weight of 298.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobutyl 7-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 174668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).